5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 697489
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(=O)[nH]c(nc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnc([nH]c1=O)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H24N6O3/c1-12-21-10-14(17(27)24-12)19(29)25-8-5-20(6-9-25)16-15(22-11-23-16)4-7-26(20)18(28)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,22,23)(H,21,24,27)
• InChIKey: QJNXLFVEELVSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.010958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0557976
• LogD (pH = 7.4): -1.622519
• Log P: -1.6011244
• 摩尔折射率: 104.5436 cm^3
• 极化性: 39.72177 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -2.05
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2